Chlorine in PDB 4us8: Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Benzaldehyde

All present enzymatic activity of Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Benzaldehyde:
1.2.99.7;

The structure of Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Benzaldehyde, PDB code: 4us8 was solved by H.D.Correia, M.J.Romao, T.Santos-Silva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	124.04 / 1.49
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	143.229, 143.229, 162.250, 90.00, 90.00, 120.00
R / Rfree (%)	9.109 / 12.215

The structure of Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Benzaldehyde also contains other interesting chemical elements:

Molybdenum	(Mo)	1 atom
Magnesium	(Mg)	4 atoms
Iron	(Fe)	4 atoms

The binding sites of Chlorine atom in the Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Benzaldehyde (pdb code 4us8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Benzaldehyde, PDB code: 4us8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Benzaldehyde


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Benzaldehyde within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl919 b:14.2 occ:1.00 O A:HOH2707 3.1 24.6 1.0 O A:HOH2345 3.2 19.8 1.0 N A:TYR892 3.2 7.5 1.0 O A:HOH2710 3.2 28.4 1.0 N A:ARG893 3.3 7.7 1.0 CB A:ARG893 3.9 8.6 1.0 CA A:TYR892 3.9 8.2 1.0 CG A:ARG893 3.9 9.3 1.0 CB A:TYR892 3.9 8.2 1.0 CA A:ILE891 4.1 8.5 1.0 CG2 A:ILE891 4.1 11.3 1.0 C A:ILE891 4.1 8.1 1.0 C A:TYR892 4.1 8.2 1.0 CA A:ARG893 4.1 7.6 1.0 O A:ARG893 4.3 8.7 1.0 CD A:LYS900 4.3 11.8 1.0 CD2 A:TYR892 4.4 9.4 1.0 O A:HOH3234 4.5 21.5 1.0 CD A:ARG893 4.6 9.6 1.0 CD1 A:ILE891 4.6 13.7 1.0 CB A:ILE891 4.7 9.6 1.0 C A:ARG893 4.7 7.4 1.0 CG A:TYR892 4.7 8.7 1.0 CG A:LYS900 4.8 11.5 1.0 O A:HOH2721 4.8 38.1 1.0 O A:ARG890 4.8 11.4 1.0

Chlorine binding site 2 out of 2 in the Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Benzaldehyde


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Benzaldehyde within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl920 b:15.5 occ:1.00 O A:HOH2715 3.2 25.2 1.0 O A:HOH2654 3.3 23.7 1.0 N A:GLU899 3.3 10.1 1.0 CD A:PRO898 3.6 11.1 1.0 CB A:GLU899 3.7 10.4 1.0 N A:PRO898 3.8 10.0 1.0 CB A:TYR897 3.9 10.2 1.0 CB A:PRO898 4.1 11.4 1.0 CA A:GLU899 4.1 10.6 1.0 C A:PRO898 4.3 10.4 1.0 CG A:PRO898 4.3 12.5 1.0 CA A:PRO898 4.3 10.5 1.0 C A:TYR897 4.4 9.2 1.0 CA A:TYR897 4.6 9.6 1.0 CG A:TYR897 4.7 10.4 1.0 O A:HOH3164 4.7 30.8 1.0 OE1 A:GLU899 4.8 15.2 1.0 O A:HOH2671 4.9 23.4 1.0 CD1 A:TYR897 5.0 11.3 1.0

H.D.Correia, J.Marangon, C.D.Brondino, J.J.G.Moura, M.J.Romao, P.J.Gonzalez, T.Santos-Silva. Aromatic Aldehydes at the Active Site of Aldehyde Oxidoreductase From Desulfovibrio Gigas: Reactivity and Molecular Details of the Enzyme-Substrate and Enzyme- Product Interaction. J.Biol.Inorg.Chem. 2014.
ISSN: ESSN 1432-1327
PubMed: 25261288
DOI: 10.1007/S00775-014-1196-4